methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate

C32H40N4O8 — CID 102176300

IUPACmethyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(=O)NC(CC(C)C)C(=O)OC)cc2)cc1
InChIInChI=1S/C32H40N4O8/c1-19(2)17-25(31(41)43-5)35-29(39)27(37)33-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)34-28(38)30(40)36-26(18-20(3)4)32(42)44-6/h7-16,19-20,25-26H,17-18H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/b8-7+
InChIKeyNAXWKBDXTLAGGE-BQYQJAHWSA-N
MW608.69 g/mol
LogP3.14
Rot. Bonds12

About methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate

methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate (PubChem CID 102176300) has the molecular formula C32H40N4O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate
PubChem CID102176300
Molecular FormulaC32H40N4O8
Molecular Weight608.69 g/mol
Exact Mass608.28
IUPAC Namemethyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(=O)NC(CC(C)C)C(=O)OC)cc2)cc1
InChIInChI=1S/C32H40N4O8/c1-19(2)17-25(31(41)43-5)35-29(39)27(37)33-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)34-28(38)30(40)36-26(18-20(3)4)32(42)44-6/h7-16,19-20,25-26H,17-18H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/b8-7+
InChIKeyNAXWKBDXTLAGGE-BQYQJAHWSA-N
XLogP3.14
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl (2R)-4-methyl-2-[[(3R)-3-methyl-5-(4-methylanilino)-5-oxopentanoyl]amino]pentanoate
CID 7321915
ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate
CID 42923418
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
CID 90879083
methyl 2-[[2-[2-(4-methoxyanilino)-2-oxoethoxy]acetyl]amino]-4-methylpentanoate
CID 3943629
methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate
CID 5022081
methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2166224
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2914892
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate (CID 102176300) is methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(=O)NC(CC(C)C)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate?
The InChIKey is NAXWKBDXTLAGGE-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H40N4O8/c1-19(2)17-25(31(41)43-5)35-29(39)27(37)33-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)34-28(38)30(40)36-26(18-20(3)4)32(42)44-6/h7-16,19-20,25-26H,17-18H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/b8-7+.
What are the key properties of methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate has a molecular weight of 608.69 g/mol, XLogP of 3.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 102176300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).